(E,5R,7R)-5-(methoxymethoxy)octadec-2-en-7-ol

C20H40O3 — CID 102467913

IUPAC(E,5R,7R)-5-(methoxymethoxy)octadec-2-en-7-ol
SMILESC/C=C/C[C@H](C[C@H](O)CCCCCCCCCCC)OCOC
InChIInChI=1S/C20H40O3/c1-4-6-8-9-10-11-12-13-14-15-19(21)17-20(16-7-5-2)23-18-22-3/h5,7,19-21H,4,6,8-18H2,1-3H3/b7-5+/t19-,20-/m1/s1
InChIKeyIHHZVVRHNJPGSN-IGLJKTCPSA-N
MW328.54 g/mol
LogP5.61
Rot. Bonds17

About (E,5R,7R)-5-(methoxymethoxy)octadec-2-en-7-ol

(E,5R,7R)-5-(methoxymethoxy)octadec-2-en-7-ol (PubChem CID 102467913) has the molecular formula C20H40O3 and a molecular weight of 328.54 g/mol. Its IUPAC name is (E,5R,7R)-5-(methoxymethoxy)octadec-2-en-7-ol.

Molecular Properties

Compound Name(E,5R,7R)-5-(methoxymethoxy)octadec-2-en-7-ol
PubChem CID102467913
Molecular FormulaC20H40O3
Molecular Weight328.54 g/mol
Exact Mass328.30
IUPAC Name(E,5R,7R)-5-(methoxymethoxy)octadec-2-en-7-ol
SMILESC/C=C/C[C@H](C[C@H](O)CCCCCCCCCCC)OCOC
InChIInChI=1S/C20H40O3/c1-4-6-8-9-10-11-12-13-14-15-19(21)17-20(16-7-5-2)23-18-22-3/h5,7,19-21H,4,6,8-18H2,1-3H3/b7-5+/t19-,20-/m1/s1
InChIKeyIHHZVVRHNJPGSN-IGLJKTCPSA-N
XLogP5.61
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.54
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E,5R,7R)-5-(methoxymethoxy)octadec-2-en-7-ol?
The IUPAC name of (E,5R,7R)-5-(methoxymethoxy)octadec-2-en-7-ol (CID 102467913) is (E,5R,7R)-5-(methoxymethoxy)octadec-2-en-7-ol.
What is the SMILES notation for (E,5R,7R)-5-(methoxymethoxy)octadec-2-en-7-ol?
The canonical SMILES for (E,5R,7R)-5-(methoxymethoxy)octadec-2-en-7-ol is C/C=C/C[C@H](C[C@H](O)CCCCCCCCCCC)OCOC.
What is the InChIKey of (E,5R,7R)-5-(methoxymethoxy)octadec-2-en-7-ol?
The InChIKey is IHHZVVRHNJPGSN-IGLJKTCPSA-N. The full InChI is InChI=1S/C20H40O3/c1-4-6-8-9-10-11-12-13-14-15-19(21)17-20(16-7-5-2)23-18-22-3/h5,7,19-21H,4,6,8-18H2,1-3H3/b7-5+/t19-,20-/m1/s1.
What are the key properties of (E,5R,7R)-5-(methoxymethoxy)octadec-2-en-7-ol?
(E,5R,7R)-5-(methoxymethoxy)octadec-2-en-7-ol has a molecular weight of 328.54 g/mol, XLogP of 5.61, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,5R,7R)-5-(methoxymethoxy)octadec-2-en-7-ol is sourced from PubChem (CID 102467913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).